[(2S,4R,5S,6R)-4-hydroxy-4,5,6-triphenyloxan-2-yl]methyl thiocyanate

C25H23NO2S — CID 46220729

IUPAC[(2S,4R,5S,6R)-4-hydroxy-4,5,6-triphenyloxan-2-yl]methyl thiocyanate
SMILESN#CSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccccc2)O1
InChIInChI=1S/C25H23NO2S/c26-18-29-17-22-16-25(27,21-14-8-3-9-15-21)23(19-10-4-1-5-11-19)24(28-22)20-12-6-2-7-13-20/h1-15,22-24,27H,16-17H2/t22-,23-,24-,25-/m0/s1
InChIKeyASFZJMRECGOZIJ-QORCZRPOSA-N
MW401.53 g/mol
LogP5.40
Rot. Bonds5

About [(2S,4R,5S,6R)-4-hydroxy-4,5,6-triphenyloxan-2-yl]methyl thiocyanate

[(2S,4R,5S,6R)-4-hydroxy-4,5,6-triphenyloxan-2-yl]methyl thiocyanate (PubChem CID 46220729) has the molecular formula C25H23NO2S and a molecular weight of 401.53 g/mol. Its IUPAC name is [(2S,4R,5S,6R)-4-hydroxy-4,5,6-triphenyloxan-2-yl]methyl thiocyanate.

Molecular Properties

Compound Name[(2S,4R,5S,6R)-4-hydroxy-4,5,6-triphenyloxan-2-yl]methyl thiocyanate
PubChem CID46220729
Molecular FormulaC25H23NO2S
Molecular Weight401.53 g/mol
Exact Mass401.14
IUPAC Name[(2S,4R,5S,6R)-4-hydroxy-4,5,6-triphenyloxan-2-yl]methyl thiocyanate
SMILESN#CSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccccc2)O1
InChIInChI=1S/C25H23NO2S/c26-18-29-17-22-16-25(27,21-14-8-3-9-15-21)23(19-10-4-1-5-11-19)24(28-22)20-12-6-2-7-13-20/h1-15,22-24,27H,16-17H2/t22-,23-,24-,25-/m0/s1
InChIKeyASFZJMRECGOZIJ-QORCZRPOSA-N
XLogP5.40
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S,6R)-4-hydroxy-4,5,6-triphenyloxan-2-yl]methyl thiocyanate?
The IUPAC name of [(2S,4R,5S,6R)-4-hydroxy-4,5,6-triphenyloxan-2-yl]methyl thiocyanate (CID 46220729) is [(2S,4R,5S,6R)-4-hydroxy-4,5,6-triphenyloxan-2-yl]methyl thiocyanate.
What is the SMILES notation for [(2S,4R,5S,6R)-4-hydroxy-4,5,6-triphenyloxan-2-yl]methyl thiocyanate?
The canonical SMILES for [(2S,4R,5S,6R)-4-hydroxy-4,5,6-triphenyloxan-2-yl]methyl thiocyanate is N#CSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccccc2)O1.
What is the InChIKey of [(2S,4R,5S,6R)-4-hydroxy-4,5,6-triphenyloxan-2-yl]methyl thiocyanate?
The InChIKey is ASFZJMRECGOZIJ-QORCZRPOSA-N. The full InChI is InChI=1S/C25H23NO2S/c26-18-29-17-22-16-25(27,21-14-8-3-9-15-21)23(19-10-4-1-5-11-19)24(28-22)20-12-6-2-7-13-20/h1-15,22-24,27H,16-17H2/t22-,23-,24-,25-/m0/s1.
What are the key properties of [(2S,4R,5S,6R)-4-hydroxy-4,5,6-triphenyloxan-2-yl]methyl thiocyanate?
[(2S,4R,5S,6R)-4-hydroxy-4,5,6-triphenyloxan-2-yl]methyl thiocyanate has a molecular weight of 401.53 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S,6R)-4-hydroxy-4,5,6-triphenyloxan-2-yl]methyl thiocyanate is sourced from PubChem (CID 46220729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).